4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol

C12H19NO3 — CID 69295808

IUPAC4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol
SMILESCC(C)NCOC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO3/c1-8(2)13-7-16-9(3)10-4-5-11(14)12(15)6-10/h4-6,8-9,13-15H,7H2,1-3H3
InChIKeyDZBJACRVQBSGBT-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.13
Rot. Bonds5

About 4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol

4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol (PubChem CID 69295808) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol
PubChem CID69295808
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol
SMILESCC(C)NCOC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO3/c1-8(2)13-7-16-9(3)10-4-5-11(14)12(15)6-10/h4-6,8-9,13-15H,7H2,1-3H3
InChIKeyDZBJACRVQBSGBT-UHFFFAOYSA-N
XLogP2.13
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(1-but-2-ynoxyethyl)benzene-1,2-diol
CID 45092978
6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium
CID 175395448
4-[2-(ethylamino)-1-hydroxypropyl]benzene-1,2-diol;hydrobromide
CID 169439116
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
CID 124561880
4-(1-amino-2-methylpropyl)benzene-1,2-diol
CID 55283190
4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol
CID 58060681
4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol
CID 86333779
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
CID 11106302
1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone
CID 3026295
1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone
CID 67916649
4-[1-[2,2-bis(2-hydroxyethyl)hydrazinyl]ethyl]benzene-1,2-diol
CID 173195857

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol (CID 69295808) is 4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol is CC(C)NCOC(C)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol?
The InChIKey is DZBJACRVQBSGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(2)13-7-16-9(3)10-4-5-11(14)12(15)6-10/h4-6,8-9,13-15H,7H2,1-3H3.
What are the key properties of 4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol?
4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol has a molecular weight of 225.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol is sourced from PubChem (CID 69295808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).